5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(4-nitrophenyl)phenyl]-[1]benzofuro[3,2-c]carbazole

C45H27N5O3 — CID 170267879

About 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(4-nitrophenyl)phenyl]-[1]benzofuro[3,2-c]carbazole

5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(4-nitrophenyl)phenyl]-[1]benzofuro[3,2-c]carbazole (PubChem CID 170267879) has the molecular formula C45H27N5O3 and a molecular weight of 685.74 g/mol. Its IUPAC name is 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(4-nitrophenyl)phenyl]-[1]benzofuro[3,2-c]carbazole.

Molecular Properties

• Compound Name: 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(4-nitrophenyl)phenyl]-[1]benzofuro[3,2-c]carbazole
• PubChem CID: 170267879
• Molecular Formula: C45H27N5O3
• Molecular Weight: 685.74 g/mol
• Exact Mass: 685.21
• IUPAC Name: 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(4-nitrophenyl)phenyl]-[1]benzofuro[3,2-c]carbazole
• SMILES: O=[N+]([O-])c1ccc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-n2c3ccccc3c3c4oc5ccccc5c4ccc32)cc1
• InChI: InChI=1S/C45H27N5O3/c51-50(52)32-22-19-28(20-23-32)36-27-31(45-47-43(29-11-3-1-4-12-29)46-44(48-45)30-13-5-2-6-14-30)21-25-38(36)49-37-17-9-7-16-35(37)41-39(49)26-24-34-33-15-8-10-18-40(33)53-42(34)41/h1-27H
• InChIKey: ALXCGOGRJXCDLW-UHFFFAOYSA-N
• XLogP: 11.44
• TPSA: 99.88 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.74
LogP ≤ 5	11.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(4-nitrophenyl)phenyl]-[1]benzofuro[3,2-c]carbazole?

The IUPAC name of 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(4-nitrophenyl)phenyl]-[1]benzofuro[3,2-c]carbazole (CID 170267879) is 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(4-nitrophenyl)phenyl]-[1]benzofuro[3,2-c]carbazole.

What is the SMILES notation for 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(4-nitrophenyl)phenyl]-[1]benzofuro[3,2-c]carbazole?

The canonical SMILES for 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(4-nitrophenyl)phenyl]-[1]benzofuro[3,2-c]carbazole is O=[N+]([O-])c1ccc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-n2c3ccccc3c3c4oc5ccccc5c4ccc32)cc1.

What is the InChIKey of 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(4-nitrophenyl)phenyl]-[1]benzofuro[3,2-c]carbazole?

The InChIKey is ALXCGOGRJXCDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N5O3/c51-50(52)32-22-19-28(20-23-32)36-27-31(45-47-43(29-11-3-1-4-12-29)46-44(48-45)30-13-5-2-6-14-30)21-25-38(36)49-37-17-9-7-16-35(37)41-39(49)26-24-34-33-15-8-10-18-40(33)53-42(34)41/h1-27H.

What are the key properties of 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(4-nitrophenyl)phenyl]-[1]benzofuro[3,2-c]carbazole?

5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(4-nitrophenyl)phenyl]-[1]benzofuro[3,2-c]carbazole has a molecular weight of 685.74 g/mol, XLogP of 11.44, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(4-nitrophenyl)phenyl]-[1]benzofuro[3,2-c]carbazole is sourced from PubChem (CID 170267879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).